Allyl acetoacetate

Endpoint summary

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Species:

other: rabbit;guinea pig;human

Strain:

not specified

Type of coverage:

not specified

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.67

Reversibility:

no data

Remarks on result:

other: Slightly irritating to skin

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

(((("a" and "b" ) and ("c" and ( not "d") ) ) and ( not "e") ) and ("f" and "g" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=80%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Acrylates (MA) OR Alkyl 2-alkenoates (MA) OR Highly reactive (GSH) OR Methacrylates (MA) OR Moderately reactive (GSH) OR Slightly reactive (GSH) by Protein Binding Potency

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Group C Melting Point > 55 C by Skin irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "f"

Parametric boundary:The target chemical should have a value of log Kow which is >= -0.347

Domain logical expression index: "g"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.581

Interpretation of results:

slightly irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of allyl acetoacetate was estimated as 1.67 .Based on this score allyl acetoacetate was found to be slightly irritating to skin.

Executive summary:

By primary dermal irritation index (PDII) from QSAR, skin irritation score of allyl acetoacetate was estimated as 1.67 .Based on this score allyl acetoacetate was found to be slightly irritating to skin.

Endpoint conclusion

Endpoint conclusion:

adverse effect observed (irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: Estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3.

GLP compliance:

no

Species:

rabbit

Strain:

not specified

Vehicle:

not specified

Controls:

not specified

Duration of treatment / exposure:

1 - 3 days

Irritation parameter:

other: MMAS(modified maximum average score (MMAS)

Basis:

mean

Score:

15.7

Reversibility:

not specified

Remarks on result:

other: non irritant

The prediction was based on dataset comprised from the following descriptors: MMAS
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

((((("a" and "b" ) and ("c" and ( not "d") ) ) and ("e" and ( not "f") ) ) and "g" ) and ("h" and "i" ) )

Domain logical expression index: "a"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Similarity boundary:Target: C(=O)(CC(C)=O)OCC=C
Threshold=60%,
Dice(Atom pairs)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as Not possible to classify according to these rules by Protein Binding Potency

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acrylates (MA) OR Alkyl 2-alkenoates (MA) OR Highly reactive (GSH) OR Methacrylates (MA) OR Moderately reactive (GSH) OR Slightly reactive (GSH) by Protein Binding Potency

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Very fast by Bioaccumulation - metabolism half-lives

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 0.126

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 0.775

Interpretation of results:

not irritating

Remarks:

Migrated information Score = 15.7 Criteria used for interpretation of results: EU

Conclusions:

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of allyl acetoacetate was estimated as 15.7. Based on this score allyl acetoacetate was found to be non irritating to the eye of rabbit.

Executive summary:

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of allyl acetoacetate was estimated as 15.7. Based on this score allyl acetoacetate was found to be non irritating to the eye of rabbit.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation and Eye irritation :

The substance allyl acetoacetate was found to be slightly irritating to skin whereas it was found to be non irritating to the eye of rabbit.

The weight of evidence studies on skin and eye irritation can be summarised as follows :

Sr. No.	Study on	Initial parameter	Score	Remark
1	SKIN IRRITATION	primary dermal irritation index (PDII)	1.67	Slightly irritating to skin
2		primary dermal irritation index (PDII)	No data	Mildly irritating to skin
3		overall irritation score	No data	Non-irritating to skin
1	EYE IRRITATION	MMAS(modified maximum average score (MMAS)	15.7	non irritant to eye
2		MMAS(modified maximum average score (MMAS)	18	non irritant to eye

Justification for selection of skin irritation / corrosion endpoint:

Using the weight of evidence appraoch, the primary dermal irritation index (PDII) from QSAR, skin irritation score of allyl acetoacetate was estimated as 1.67. Based on this score allyl acetoacetate was found to be slightly irritating to skin. The other studies too indicate that allyl acetoacetae shall cause mild irritation to skin. Thus, from the available information it is concluded that allyl acetoacetate shall exhibit irritation potential to the skin.

Justification for selection of eye irritation endpoint:

By MMAS(modified maximum average score (MMAS)) from QSAR, eye irritation score of allyl acetoacetate was estimated as 15.7. Based on this score allyl acetoacetate was found to be non irritating to the eye of rabbit

Effects on skin irritation/corrosion: slightly irritating

Justification for classification or non-classification

From the predictions done using the QSAR model as well as other authoritative sources of information, it can be concluded that allyl acetoacetate shall exhibit skin irritation in category 2. However, allyl acetoacetate is not likely to be an eye irrirtant as evident from the various data used in the weight of evidence approach.